GENERAL INFO

Title: 000258430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -767.530377584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2728 -96.5571 -111.6113 -16.1297 -0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -767.530378513 Eh
Zero-point correction 0.253300 Eh
Thermal correction to Energy 0.268518 Eh
Thermal correction to Enthalpy 0.269462 Eh
Thermal correction to Gibbs Free Energy 0.211110 Eh
Sum of electronic and zero-point Energies -767.277079 Eh
Sum of electronic and thermal Energies -767.261861 Eh
Sum of electronic and thermal Enthalpies -767.260917 Eh
Sum of electronic and thermal Free Energies -767.319269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1155 -96.7146 -111.6112 15.9903 0.0004 -0.0002

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